3-[4-[6-[[4-[3-fluoro-4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-2-yl)pyrimidin-2-yl]phenyl]piperazin-1-yl]methyl]-3-azabicyclo[3.1.1]heptan-3-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C43H45FN10O4 — CID 166461538

About 3-[4-[6-[[4-[3-fluoro-4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-2-yl)pyrimidin-2-yl]phenyl]piperazin-1-yl]methyl]-3-azabicyclo[3.1.1]heptan-3-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[4-[6-[[4-[3-fluoro-4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-2-yl)pyrimidin-2-yl]phenyl]piperazin-1-yl]methyl]-3-azabicyclo[3.1.1]heptan-3-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 166461538) has the molecular formula C43H45FN10O4 and a molecular weight of 784.90 g/mol. Its IUPAC name is 3-[4-[6-[[4-[3-fluoro-4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-2-yl)pyrimidin-2-yl]phenyl]piperazin-1-yl]methyl]-3-azabicyclo[3.1.1]heptan-3-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[6-[[4-[3-fluoro-4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-2-yl)pyrimidin-2-yl]phenyl]piperazin-1-yl]methyl]-3-azabicyclo[3.1.1]heptan-3-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 166461538
• Molecular Formula: C43H45FN10O4
• Molecular Weight: 784.90 g/mol
• Exact Mass: 784.36
• IUPAC Name: 3-[4-[6-[[4-[3-fluoro-4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-2-yl)pyrimidin-2-yl]phenyl]piperazin-1-yl]methyl]-3-azabicyclo[3.1.1]heptan-3-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(N3CC4CC(C3)C4CN3CCN(c4ccc(-c5nccc(-c6cc7c([nH]6)C6(CC6)CNC7=O)n5)c(F)c4)CC3)c21
• InChI: InChI=1S/C43H45FN10O4/c1-50-37-33(3-2-4-34(37)54(42(50)58)35-7-8-36(55)49-41(35)57)53-20-24-17-25(21-53)29(24)22-51-13-15-52(16-14-51)26-5-6-27(30(44)18-26)39-45-12-9-31(48-39)32-19-28-38(47-32)43(10-11-43)23-46-40(28)56/h2-6,9,12,18-19,24-25,29,35,47H,7-8,10-11,13-17,20-23H2,1H3,(H,46,56)(H,49,55,57)
• InChIKey: XRMKAJXQHCASKX-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 153.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.90
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-[[4-[3-fluoro-4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-2-yl)pyrimidin-2-yl]phenyl]piperazin-1-yl]methyl]-3-azabicyclo[3.1.1]heptan-3-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[6-[[4-[3-fluoro-4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-2-yl)pyrimidin-2-yl]phenyl]piperazin-1-yl]methyl]-3-azabicyclo[3.1.1]heptan-3-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 166461538) is 3-[4-[6-[[4-[3-fluoro-4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-2-yl)pyrimidin-2-yl]phenyl]piperazin-1-yl]methyl]-3-azabicyclo[3.1.1]heptan-3-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[6-[[4-[3-fluoro-4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-2-yl)pyrimidin-2-yl]phenyl]piperazin-1-yl]methyl]-3-azabicyclo[3.1.1]heptan-3-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[6-[[4-[3-fluoro-4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-2-yl)pyrimidin-2-yl]phenyl]piperazin-1-yl]methyl]-3-azabicyclo[3.1.1]heptan-3-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(N3CC4CC(C3)C4CN3CCN(c4ccc(-c5nccc(-c6cc7c([nH]6)C6(CC6)CNC7=O)n5)c(F)c4)CC3)c21.

What is the InChIKey of 3-[4-[6-[[4-[3-fluoro-4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-2-yl)pyrimidin-2-yl]phenyl]piperazin-1-yl]methyl]-3-azabicyclo[3.1.1]heptan-3-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is XRMKAJXQHCASKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45FN10O4/c1-50-37-33(3-2-4-34(37)54(42(50)58)35-7-8-36(55)49-41(35)57)53-20-24-17-25(21-53)29(24)22-51-13-15-52(16-14-51)26-5-6-27(30(44)18-26)39-45-12-9-31(48-39)32-19-28-38(47-32)43(10-11-43)23-46-40(28)56/h2-6,9,12,18-19,24-25,29,35,47H,7-8,10-11,13-17,20-23H2,1H3,(H,46,56)(H,49,55,57).

What are the key properties of 3-[4-[6-[[4-[3-fluoro-4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-2-yl)pyrimidin-2-yl]phenyl]piperazin-1-yl]methyl]-3-azabicyclo[3.1.1]heptan-3-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[4-[6-[[4-[3-fluoro-4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-2-yl)pyrimidin-2-yl]phenyl]piperazin-1-yl]methyl]-3-azabicyclo[3.1.1]heptan-3-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 784.90 g/mol, XLogP of 3.58, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[6-[[4-[3-fluoro-4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-2-yl)pyrimidin-2-yl]phenyl]piperazin-1-yl]methyl]-3-azabicyclo[3.1.1]heptan-3-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 166461538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).